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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Reference
Endpoint:
bioaccumulation in aquatic species, other
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
Estimated data generated using the EPI Suite program developed by the USEPA.
Qualifier:
according to guideline
Guideline:
other: Modeling database
Principles of method if other than guideline:
Prediction done using BCFBAF (v3.01) model
GLP compliance:
not specified
Specific details on test material used for the study:
- Name of test material : 6-[(2,4-diaminophenyl)azo]-3-[[4-[[4-[[7-[(2,4-diaminophenyl)azo]-1-hydroxy-3-sulpho-2-naphthyl]azo]phenyl]amino]-3-sulphophenyl]azo]-4-hydroxynaphthalene-2-sulphonic acid
- Molecular formula : C44H35N13O11S3
- Molecular weight : 1018.0385 g/mol
- Smiles notation : c1cc(ccc1Nc2ccc(cc2S(=O)(=O)O)/N=N/c3c(cc4ccc(cc4c3O)/N=N/c5ccc(cc5N)N)S(=O)(=O)O)/N=N/c6c(cc7ccc(cc7c6O)/N=N/c8ccc(cc8N)N)S(=O)(=O)O
- InChl : 1S/C44H35N13O11S3/c45-24-3-12-35(33(47)17-24)54-51-28-5-1-22-15-39(70(63,64)65)41(43(58)31(22)19-28)56-50-27-9-7-26(8-10-27)49-37-14-11-30(21-38(37)69(60,61)62)53-57-42-40(71(66,67)68)16-23-2-6-29(20-32(23)44(42)59)52-55-36-13-4-25(46)18-34(36)48/h1-21,49,58-59H,45-48H2,(H,60,61,62)(H,63,64,65)(H,66,67,68)/b54-51+,55-52+,56-50+,57-53+
- Substance type : Organic
- Physical state : Solid
Radiolabelling:
not specified
Vehicle:
not specified
Test organisms (species):
other: Fish
Route of exposure:
aqueous
Test type:
not specified
Water / sediment media type:
natural water: freshwater
Test temperature:
25 deg.C
Reference substance (positive control):
not specified
Key result
Temp.:
25 °C
Type:
BCF
Value:
10 L/kg
Basis:
whole body w.w.
Calculation basis:
other: estimated
Remarks on result:
other: Non-bioaccumulative

BCFBAF Program (v3.01) Results:

==============================

SMILES : c1cc(ccc1Nc2ccc(cc2S(=O)(=O)O)N=Nc3c(cc4ccc(cc4c3O)N=Nc5ccc(cc5N)N)S(

=O)(=O)O)N=Nc6c(cc7ccc(cc7c6O)N=Nc8ccc(cc8N)N)S(=O)(=O)O

CHEM :

MOL FOR: C44 H35 N13 O11 S3

MOL WT : 1018.03

--------------------------------- BCFBAF v3.01 --------------------------------

Summary Results:

Log BCF (regression-based estimate): 1.00 (BCF = 10 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.00471 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 1.08 (BAF = 11.9 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 5.53

Equation Used to Make BCF estimate:

Log BCF = 1.00 (Ionic; Log Kow dependent)

Estimated Log BCF = 1.000 (BCF = 10 L/kg wet-wt)

Validity criteria fulfilled:
not specified
Conclusions:
The bioconcentration factor (BCF) of 6-[(2,4-diaminophenyl)azo]-3-[[4-[[4-[[7-[(2,4-diaminophenyl)azo]-1-hydroxy-3-sulpho-2-naphthyl]azo]phenyl]amino]-3-sulphophenyl]azo]-4-hydroxynaphthalene-2-sulphonic acid was estimated to be 10 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical is not expected to bioaccumulate in the food chain.
Executive summary:

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical 6 -[(2,4 -diaminophenyl)azo]-3 -[[4 -[[4 -[[7 -[(2,4 -diaminophenyl)azo]-1 -hydroxy-3 -sulpho-2 -naphthyl]azo]phenyl]amino]-3 -sulphophenyl]azo]-4 -hydroxynaphthalene-2-sulphonic acid (CAS No. 76186 -07 -7). The bioconcentration factor (BCF) of 6 -[(2,4 -diaminophenyl)azo]-3 -[[4 -[[4 -[[7 -[(2,4 -diaminophenyl)azo]-1 -hydroxy-3 -sulpho-2 -naphthyl]azo]phenyl]amino]-3 -sulphophenyl]azo]-4 -hydroxynaphthalene-2 -sulphonic acid was estimated to be 10 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical is not expected to bioaccumulate in the food chain.

Description of key information

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical 6 -[(2,4 -diaminophenyl)azo]-3 -[[4 -[[4 -[[7 -[(2,4 -diaminophenyl)azo]-1 -hydroxy-3 -sulpho-2 -naphthyl]azo]phenyl]amino]-3 -sulphophenyl]azo]-4 -hydroxynaphthalene-2-sulphonic acid (CAS No. 76186 -07 -7). The bioconcentration factor (BCF) of 6 -[(2,4 -diaminophenyl)azo]-3 -[[4 -[[4 -[[7 -[(2,4 -diaminophenyl)azo]-1 -hydroxy-3 -sulpho-2 -naphthyl]azo]phenyl]amino]-3 -sulphophenyl]azo]-4 -hydroxynaphthalene-2 -sulphonic acid was estimated to be 10 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical is not expected to bioaccumulate in the food chain.

Key value for chemical safety assessment

BCF (aquatic species):
10 L/kg ww

Additional information

Various predicted data for the target compound 6-[(2,4-diaminophenyl)azo]-3-[[4-[[4-[[7-[(2,4-diaminophenyl)azo]-1-hydroxy-3-sulpho-2-naphthyl]azo]phenyl]amino]-3-sulphophenyl]azo]-4 -hydroxynaphthalene-2 -sulphonic acid (CAS No. 76186-07-7) and supporting weight of evidence study for its structurally similar read across substance were reviewed for the bioaccumulation end point which are summarized as below:

 

In a prediction done using theBCFBAF Program(v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical 6 -[(2,4 -diaminophenyl)azo]-3 -[[4 -[[4 -[[7 -[(2,4 -diaminophenyl)azo]-1 -hydroxy-3 -sulpho-2 -naphthyl]azo]phenyl]amino]-3 -sulphophenyl]azo]-4 -hydroxynaphthalene-2-sulphonic acid (CAS No. 76186 -07 -7). The bioconcentration factor (BCF) of 6 -[(2,4 -diaminophenyl)azo]-3 -[[4 -[[4 -[[7 -[(2,4 -diaminophenyl)azo]-1 -hydroxy-3 -sulpho-2 -naphthyl]azo]phenyl]amino]-3 -sulphophenyl]azo]-4 -hydroxynaphthalene-2 -sulphonic acid was estimated to be 10 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical is not expected to bioaccumulate in the food chain.

 

In an another prediction done by using Bio-concentration Factor (v12.1.0.50374) moduleACD (Advanced Chemistry Development)/I-Lab predictive module, 2017), theBio-concentration Factor (BCF) over the entire pH scale (pH 1 -14) of the test substance 6 -[(2,4 -diaminophenyl)azo]-3 -[[4 -[[4 -[[7 -[(2,4 -diaminophenyl)azo]-1 -hydroxy-3 -sulpho- 2 -naphthyl]azo]phenyl]amino]-3 -sulphophenyl]azo]-4 -hydroxynaphthalene-2 -sulphonic acid (CAS no. 76186 -07 -7) was estimated to be 1. This value indicates that the test substance 6-[(2,4-diaminophenyl)azo]-3-[[4-[[4-[[7-[(2,4-diaminophenyl)azo]-1-hydroxy-3-sulpho- 2 -naphthyl]azo]phenyl]amino]-3 -sulphophenyl]azo]-4 -hydroxynaphthalene-2 -sulphonic acid was considered to be non-accumulative in aquatic organisms.

 

Another predicted data was estimated usingSciFinder database (American Chemical Society (ACS), 2017) for predicting the bioconcentration factor (BCF) of test chemical 6 -[(2,4 -diaminophenyl)azo]-3 -[[4 -[[4 -[[7 -[(2,4 -diaminophenyl)azo]-1 -hydroxy-3 -sulpho-2 -naphthyl]azo]phenyl]amino]-3 -sulphophenyl]azo]-4 -hydroxynaphthalene-2 -sulphonic acid (CAS No. 76186 -07 -7). The bioconcentration factor (BCF) of 6 -[(2,4 -diaminophenyl)azo]-3 -[[4 -[[4 -[[7 -[(2,4 -diaminophenyl)azo]-1 -hydroxy-3 -sulpho-2 -naphthyl]azo]phenyl]amino]-3 -sulphophenyl]azo]-4 -hydroxynaphthalene-2 -sulphonic acid was estimated to be 1 (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical 6 -[(2,4 -diaminophenyl)azo]-3 -[[4 -[[4 -[[7 -[(2,4 -diaminophenyl)azo]-1 -hydroxy-3 - sulpho-2 -naphthyl]azo]phenyl]amino]-3 -sulphophenyl]azo]-4 -hydroxynaphthalene-2-sulphonic acid is not expected to bioaccumulate in the food chain.

 

In a supporting weight of evidence study from authoritative database (J-CHECK, 2017) for the read across chemical C. I. Direct black 154 (CAS no. 37372-50-2),bioaccumulation experiment was conducted on test organism Cyprinus carpio for 8 weeks for evaluating the bioconcentration factor (BCF value) of C. I. Direct black 154.The study was performed according to other guideline "Bioaccumulation test of a chemical substance in fish or shellfish" provided in "the Notice on the Test Method Concerning New Chemical Substances", respectively. Cyprinus carpio was used as a test organism for the study. Test chemical nominal conc. used for the study were1mg/land 0.1 mg/l, respectively. Analytical method involve the recovery ratio: Test water :1st concentration area : 89.3 %, 2nd concentration area : 86.8 %, Fish : 76.8 %, - Limit of detection : Fish : 0.42 ppm. Range finding study involve the TLm(48h) 135 ppm(w/v) on Rice fish (Oryzias latipes).The bioconcentration factor (BCF value) of substance C. I. Direct black 154 on Cyprinus carpio was determined to be 8.1-22 L/Kg at a conc. of 1 mg/l and 39-66 L/Kg at a conc. of 0.1 mg/l, respectively, which does not exceed the bioconcentration threshold of 2000, indicating that the chemical C. I. Direct black 154 is expected to non-bioaccumulate in the food chain.

 

On the basis of above overall results for target chemical 6-[(2,4-diaminophenyl)azo]-3-[[4-[[4-[[7-[(2,4-diaminophenyl)azo]-1-hydroxy-3-sulpho-2-naphthyl]azo]phenyl]amino]-3-sulphophenyl]azo]-4-hydroxynaphthalene-2-sulphonic acid (from EPI suite, ACD labsand Scifinder,2017) and for its read across substance from authoritative database (J-CHECK, 2017), it can be concluded that the BCF value of test substance 6-[(2,4-diaminophenyl)azo]-3-[[4-[[4-[[7-[(2,4-diaminophenyl)azo]-1-hydroxy-3-sulpho-2-naphthyl]azo]phenyl]amino]-3-sulphophenyl]azo]-4-hydroxynaphthalene-2-sulphonic acid ranges from1– 10, which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 6-[(2,4-diaminophenyl)azo]-3-[[4-[[4-[[7-[(2,4-diaminophenyl)azo]-1-hydroxy-3-sulpho-2-naphthyl]azo]phenyl]amino]-3-sulphophenyl]azo]-4-hydroxynaphthalene-2-sulphonic acid is not expected to bioaccumulate in the food chain.

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